Theoretical studies of electron transfer and optical spectroscopy. Progress report, September 25, 1990--January 31, 1994
Progress has been made in three areas. First, we have made major strides in developing our PSGVB electronic structure code, including high level electron correlation methods needed to treat complex structures like semiconductor clusters. Secondly, we have developed a one-electron pseudopotential model for semiconductor clusters which reproduces the experimental bandgap as a function of cluster size without adjustable parameters. We are currently using the model to calculate absorption spectra as opposed to just the bandgap via a dispersed polaron formalism. Finally, we have developed two novel quantum dynamical methods, one involving surface hopping and the second utilizing Redfield theory. These methods will be applied to calculation of the relaxation of an excited electron is a semiconductor cluster and also to electron transfer through DNA.
- Research Organization:
- Columbia Univ., New York, NY (United States). Dept. of Chemistry
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-90ER14162
- OSTI ID:
- 10125285
- Report Number(s):
- DOE/ER/14162-3; ON: DE94006985; BR: KC0301010
- Resource Relation:
- Other Information: PBD: [1993]
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic and transport properties of Li-doped NiO epitaxial thin films
Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl